3-[[4-tert-butyl-6-[cyclohexyl(methyl)amino]pyrimidin-2-yl]sulfanylmethyl]benzoic acid

Systemtic Name: 3-[[4-tert-butyl-6-[cyclohexyl(methyl)amino]pyrimidin-2-yl]sulfanylmethyl]benzoic acid Openeye Name: 3-[[4-tert-butyl-6-[cyclohexyl(methyl)amino]pyrimidin-2-yl]sulfanylmethyl]benzoic acid CAS Name: 3-[[[4-tert-butyl-6-[cyclohexyl(methyl)amino]-2-pyrimidinyl]thio]methyl]benzoic acid IUPAC Name: 3-[[4-tert-butyl-6-[cyclohexyl(methyl)amino]pyrimidin-2-yl]sulfanylmethyl]benzoic acid Traditional Name: 3-[[[4-tert-butyl-6-[cyclohexyl(methyl)amino]pyrimidin-2-yl]thio]methyl]benzoic acid Formula: C23H31N3O2S MolecularWeight: 413.57614

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)C1=CC(=NC(=N1)SCC2=CC=CC(=C2)C(=O)O)N(C)C3CCCCC3

Isomeric SMILES

CC(C)(C)C1=CC(=NC(=N1)SCC2=CC=CC(=C2)C(=O)O)N(C)C3CCCCC3

InChI

InChI=1S/C23H31N3O2S/c1-23(2,3)19-14-20(26(4)18-11-6-5-7-12-18)25-22(24-19)29-15-16-9-8-10-17(13-16)21(27)28/h8-10,13-14,18H,5-7,11-12,15H2,1-4H3,(H,27,28)